-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Wednesday 31 March 2004 11:29, Miguel wrote: > > I'm running NMR chemical shift calculations in gaussian98. I can > > fish the isotropic chemical shifts from the output file and do the > > necessary > > scaling. > > > > Can you say whether it'd be a big effort to get these numbers read > > from within Jmol, and shown on the structure as measurements next to the > > appropriate atom, or possibly in a list (including atom numbers)? > > I *suspect* that added them will be easy.
This is basically what Christoph Steinbeck made the plugin for. So, it should already be possible (or almost)... > I am not a chemist and am not familiar with these parameters. Christoph, can you reply? Egon - -- [EMAIL PROTECTED] PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFAapK2d9R8I9Yza6YRAsr8AKDGoEluyp0YWkYGYPvwdLGFbYezvQCeOKWN fmuHsOhS3mR79X0+Tfh8Vh0= =zbkA -----END PGP SIGNATURE----- ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id70&alloc_id638&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
